Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -581.994793 |
Energy at 298.15K | -582.000659 |
HF Energy | -581.365606 |
Nuclear repulsion energy | 90.947718 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 2248 | 2248 | 0.00 | |||
2 | A1g | 937 | 937 | 0.00 | |||
3 | A1g | 440 | 440 | 0.00 | |||
4 | A1u | 137 | 137 | 0.00 | |||
5 | A2u | 2239 | 2239 | 0.00 | |||
6 | A2u | 862 | 862 | 0.00 | |||
7 | Eg | 2248 | 2248 | 0.00 | |||
7 | Eg | 2248 | 2248 | 0.00 | |||
8 | Eg | 955 | 955 | 0.00 | |||
8 | Eg | 955 | 955 | 0.00 | |||
9 | Eg | 640 | 640 | 0.00 | |||
9 | Eg | 640 | 640 | 0.00 | |||
10 | Eu | 2257 | 2257 | 0.00 | |||
10 | Eu | 2257 | 2257 | 0.00 | |||
11 | Eu | 969 | 969 | 0.00 | |||
11 | Eu | 969 | 969 | 0.00 | |||
12 | Eu | 374 | 374 | 0.00 | |||
12 | Eu | 373 | 373 | 0.00 |
A | B | C |
---|---|---|
1.44804 | 0.16942 | 0.16942 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.170 |
Si2 | 0.000 | 0.000 | -1.170 |
H3 | 0.000 | 1.388 | 1.684 |
H4 | -1.202 | -0.694 | 1.684 |
H5 | 1.202 | -0.694 | 1.684 |
H6 | 0.000 | -1.388 | -1.684 |
H7 | -1.202 | 0.694 | -1.684 |
H8 | 1.202 | 0.694 | -1.684 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3391 | 1.4797 | 1.4797 | 1.4797 | 3.1727 | 3.1727 | 3.1727 | Si2 | 2.3391 | 3.1727 | 3.1727 | 3.1727 | 1.4797 | 1.4797 | 1.4797 | H3 | 1.4797 | 3.1727 | 2.4033 | 2.4033 | 4.3633 | 3.6418 | 3.6418 | H4 | 1.4797 | 3.1727 | 2.4033 | 2.4033 | 3.6418 | 3.6418 | 4.3633 | H5 | 1.4797 | 3.1727 | 2.4033 | 2.4033 | 3.6418 | 4.3633 | 3.6418 | H6 | 3.1727 | 1.4797 | 4.3633 | 3.6418 | 3.6418 | 2.4033 | 2.4033 | H7 | 3.1727 | 1.4797 | 3.6418 | 3.6418 | 4.3633 | 2.4033 | 2.4033 | H8 | 3.1727 | 1.4797 | 3.6418 | 4.3633 | 3.6418 | 2.4033 | 2.4033 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.327 | Si1 | Si2 | H7 | 110.327 | |
Si1 | Si2 | H8 | 110.327 | Si2 | Si1 | H3 | 110.327 | |
Si2 | Si1 | H4 | 110.327 | Si2 | Si1 | H5 | 110.327 | |
H3 | Si1 | H4 | 108.602 | H3 | Si1 | H5 | 108.602 | |
H4 | Si1 | H5 | 108.602 | H6 | Si2 | H7 | 108.602 | |
H6 | Si2 | H8 | 108.602 | H7 | Si2 | H8 | 108.602 |